(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C24H25F3N4O3 — CID 168826735

IUPAC(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3cccc4c3OCCO4)nn2)N1
InChIInChI=1S/C24H25F3N4O3/c1-15-11-23(32,17-5-7-18(8-6-17)24(25,26)27)12-19(28-15)20-14-31(30-29-20)13-16-3-2-4-21-22(16)34-10-9-33-21/h2-8,14-15,19,28,32H,9-13H2,1H3/t15-,19-,23?/m0/s1
InChIKeyLTMJOYWDXVZCJC-BPTNVQEYSA-N
MW474.48 g/mol
LogP3.82
Rot. Bonds4

About (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 168826735) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID168826735
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESC[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3cccc4c3OCCO4)nn2)N1
InChIInChI=1S/C24H25F3N4O3/c1-15-11-23(32,17-5-7-18(8-6-17)24(25,26)27)12-19(28-15)20-14-31(30-29-20)13-16-3-2-4-21-22(16)34-10-9-33-21/h2-8,14-15,19,28,32H,9-13H2,1H3/t15-,19-,23?/m0/s1
InChIKeyLTMJOYWDXVZCJC-BPTNVQEYSA-N
XLogP3.82
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 168826735) is (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is C[C@H]1CC(O)(c2ccc(C(F)(F)F)cc2)C[C@@H](c2cn(Cc3cccc4c3OCCO4)nn2)N1.
What is the InChIKey of (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is LTMJOYWDXVZCJC-BPTNVQEYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-15-11-23(32,17-5-7-18(8-6-17)24(25,26)27)12-19(28-15)20-14-31(30-29-20)13-16-3-2-4-21-22(16)34-10-9-33-21/h2-8,14-15,19,28,32H,9-13H2,1H3/t15-,19-,23?/m0/s1.
What are the key properties of (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
(2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 474.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 168826735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).